On the nanoscale behaviour of single-wall C, BN and SiC nanotubes

On the Determination of Elastic Properties of Single-Walled Boron Nitride Nanotubes by Numerical Simulation

“…Similar to the studies focused on the mechanical characterization of CNTs, those regarding the BNNTs' mechanical behaviour are predominantly carried out resorting to theoretical (analytical and numerical) methods due to the high cost and high resource of experimental procedures at the nanoscale. As with carbon nanotubes, three classes of the theoretical approaches have been used to model and characterize the mechanical behaviour of BNNTs, namely, the atomistic approach, which comprises ab initio [20] and molecular dynamics (MD) [3,[21][22][23][24][25][26], the continuum mechanics (CM) approach [27,28] and the nanoscale continuum modelling (NCM) approach, also called molecular structural mechanics (MSM) [29][30][31][32][33][34][35][36]. Among the works in which atomistic modelling was used, the elastic properties of BNNTs were accessed with recourse to MD simulations using different analytical or empirical potential functions for describing the interactions between boron (B) and nitride (N) atoms in the nanotubes.…”

“…Moreover, in another study, Ansari et al [34] used closed-formed analytical solutions based on a molecular mechanics model to assess the surface Young's modulus and Poisson's ratio of BNNTs. In the works of Jiang and Guo [32] and Genoese et al [35], based on the NCM/MSM approach, an analytical "stick-and-spring" model for single-walled BNNTs was used to evaluate their surface elastic moduli and Poisson s ratio. Additionally, within the framework of NCM/MSM approach, Yan and Liew [29] considered a representative cell built by B atom connected to three neighbouring N atoms by B-N covalent bonds to construct the BNNT model, and then, the structural mechanic parameters were determined by minimizing the potential of the representative cell.…”

Overview on the Evaluation of the Elastic Properties of Non-Carbon Nanotubes by Theoretical Approaches

“…Regarding the investigation of their mechanical behaviour, studies are at a relatively early stage, due to the complexity of accurately measuring the mechanical properties, whose study needs to be in-depth and diversified. With the exception of certain works dealing with the evaluation of the mechanical properties of boron nitride NTs (see, for example [31][32][33][34][35][36]), the other inorganic NTs have received noticeably less research attention [29,[37][38][39][40][41][42][43]. This lack of knowledge about the mechanical behaviour of N-CNTs is associated with difficulties in building robust and effective nanotube-based devices.…”

Buckling Analysis of Single-Layer Graphene Sheets Using Molecular Mechanics

“…They are described using a geometrically exact setting and introducing Morse and cosine potential functions, equipped with a proper set of parameters. To this regard, following the reasoning already proposed in Genoese et al (2017Genoese et al ( , 2018aGenoese et al ( , 2019, a constitutive problem is solved only for purposes of giving a new parametrization of the dihedral potential. Then, by solving the equilibrium equations of the atomistic system through the arc-length strategy, we obtain the critical and postcritical behaviors of graphene under compression in the zigzag and in the armchair directions and shear.…”